2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid

C8H5BrN2O3S — CID 129219198

IUPAC2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid
SMILESO=C(O)Cn1cnc2scc(Br)c2c1=O
InChIInChI=1S/C8H5BrN2O3S/c9-4-2-15-7-6(4)8(14)11(3-10-7)1-5(12)13/h2-3H,1H2,(H,12,13)
InChIKeyGMIRHPIGAXQTHR-UHFFFAOYSA-N
MW289.11 g/mol
LogP1.31
Rot. Bonds2

About 2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid

2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid (PubChem CID 129219198) has the molecular formula C8H5BrN2O3S and a molecular weight of 289.11 g/mol. Its IUPAC name is 2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid
PubChem CID129219198
Molecular FormulaC8H5BrN2O3S
Molecular Weight289.11 g/mol
Exact Mass287.92
IUPAC Name2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid
SMILESO=C(O)Cn1cnc2scc(Br)c2c1=O
InChIInChI=1S/C8H5BrN2O3S/c9-4-2-15-7-6(4)8(14)11(3-10-7)1-5(12)13/h2-3H,1H2,(H,12,13)
InChIKeyGMIRHPIGAXQTHR-UHFFFAOYSA-N
XLogP1.31
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28899617
2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid
CID 129219626
3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 20999101
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-cyclopropylacetamide
CID 9354159
N-(2-bromophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913818
5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 20999134
5-(4-ethylphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708377
N-(4-bromophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40824039
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-cyclohexylacetamide
CID 40823932
N-(4-bromophenyl)-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 25489074
3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646356

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid?
The IUPAC name of 2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid (CID 129219198) is 2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid is O=C(O)Cn1cnc2scc(Br)c2c1=O.
What is the InChIKey of 2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid?
The InChIKey is GMIRHPIGAXQTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O3S/c9-4-2-15-7-6(4)8(14)11(3-10-7)1-5(12)13/h2-3H,1H2,(H,12,13).
What are the key properties of 2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid?
2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid has a molecular weight of 289.11 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid is sourced from PubChem (CID 129219198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).